smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCNC(=O)CNC(=O)[C@H](O)C(C)(C)CO	ZINC000096917912	185391394	/nfs/dbraw/zinc/39/13/94/185391394.db2.gz	NCDDZLDUHZWLOT-ZDUSSCGKSA-N	0	0	302.415	0.569	1	30		DCEFRN
COc1ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc1	ZINC000073315465	191303578	/nfs/dbraw/zinc/30/35/78/191303578.db2.gz	YUOMDPRXYQIDCI-CYBMUJFWSA-N	0	0	301.364	0.937	1	30		DCEFRN
C#CCn1c(=O)c2c(nc(/C=C/c3ccco3)n2C)n(C)c1=O	ZINC000013776428	181894690	/nfs/dbraw/zinc/89/46/90/181894690.db2.gz	YMZBYRNNYCDMQO-BQYQJAHWSA-N	0	0	310.313	0.830	1	30		DCEFRN
CCOC(=O)C1=CNS(=O)(=O)N[C@H]1c1ccc(C#N)cc1	ZINC000061958992	184199007	/nfs/dbraw/zinc/19/90/07/184199007.db2.gz	RCYNUTMGKXKMQU-LBPRGKRZSA-N	0	0	307.331	0.484	3	30		DCEFRN
[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027002	571765767	/nfs/dbraw/zinc/76/57/67/571765767.db2.gz	SMDQRGAERNMJJF-CMPLNLGQSA-N	0	0	307.375	0.537	1	30	endogenous,in-man	DCEFRN
NS(=O)(=O)c1cccc2c1C(=O)C=C(SCCO)C2=O	ZINC000096914782	185391165	/nfs/dbraw/zinc/39/11/65/185391165.db2.gz	BQQVVCQHRODTFK-UHFFFAOYSA-N	0	0	313.356	0.322	1	30		DCEFRN
CCCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	ZINC000169330478	197742871	/nfs/dbraw/zinc/74/28/71/197742871.db2.gz	MOLTVVWUFKDJJI-URLPEUOOSA-N	0	0	317.426	0.459	1	30		DCEFRN
C=C(CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O)[C@H]1CC=C(C)CC1	ZINC000095912864	290888405	/nfs/dbraw/zinc/88/84/05/290888405.db2.gz	QKJOREVIVNVECZ-PRFSMCDRSA-N	0	0	314.378	0.106	1	30	biogenic,in-vitro	DCEFRN
CC(=O)OCC1C[C@H](OCc2ccccc2)C(=O)[C@@H](O)C1=O	ZINC000073157351	191285797	/nfs/dbraw/zinc/28/57/97/191285797.db2.gz	XNLQDMMJSVOLLD-BPUTZDHNSA-N	0	0	306.314	0.366	1	30		DCEFRN
O=C1c2cc3c(cc2[C@H]2[C@H]4[C@H](CCN14)[C@@H]1O[C@@H]1[C@H]2O)OCO3	ZINC000006499879	181346839	/nfs/dbraw/zinc/34/68/39/181346839.db2.gz	YYZCFSHBOPGFQJ-CFMKLIDKSA-N	0	0	301.298	0.485	1	30		DCEFRN
C#CCNC(=O)c1ncn2c1Cn1ncnc1-c1cc(F)ccc1-2	ZINC000035788580	182788291	/nfs/dbraw/zinc/78/82/91/182788291.db2.gz	VQWUSUUKOYJUGV-UHFFFAOYSA-N	0	0	322.303	0.995	1	30		DCEFRN
CNc1nc(N(C)C)c(C(=O)/C(=N/OC)C(=O)OC)s1	ZINC000040848196	183140955	/nfs/dbraw/zinc/14/09/55/183140955.db2.gz	VVEKKEIXXQMOIU-NSIKDUERSA-N	0	0	300.340	0.609	1	30		DCEFRN
C/N=C(/NNS(=O)(=O)c1ccc(OC)cc1)c1ccccn1	ZINC000040860794	183144079	/nfs/dbraw/zinc/14/40/79/183144079.db2.gz	YOIMCRHTPXQTBP-UHFFFAOYSA-N	0	0	320.374	0.950	1	30		DCEFRN
Cc1nc(CN(C)[C@@H]2CCN(CC(=O)N(C)CCC#N)C2)no1	ZINC000078891234	526844375	/nfs/dbraw/zinc/84/43/75/526844375.db2.gz	PHXNUXBSVFXLJP-CYBMUJFWSA-N	0	0	320.397	0.256	1	30		DCEFRN
C=C(C)[C@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588429	571713431	/nfs/dbraw/zinc/71/34/31/571713431.db2.gz	YUTAFQVKXLDYFG-UGYDUONOSA-N	0	0	314.378	0.106	1	30	endogenous,in-man	DCEFRN
CC1=C(N2CC2)C(=O)C(=CCC(=O)N(C)C)C(N2CC2)C1=O	ZINC000169320075	197740498	/nfs/dbraw/zinc/74/04/98/197740498.db2.gz	MMWRFCQIYCARIC-UHFFFAOYSA-N	0	0	303.362	0.166	1	30		DCEFRN
C=c1c(=O)c2n3c([nH]c=2c(O)c1N1CC1)=C(C(=O)COC)CC3	ZINC000040505558	183085341	/nfs/dbraw/zinc/08/53/41/183085341.db2.gz	CJQLOVYMEFSRDC-VIFPVBQESA-N	0	0	315.329	0.555	1	30		DCEFRN
C=C(C)[C@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588431	571713438	/nfs/dbraw/zinc/71/34/38/571713438.db2.gz	YUTAFQVKXLDYFG-DERJNBNXSA-N	0	0	314.378	0.106	1	30	endogenous,in-man	DCEFRN
CC[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@H]2[C@H]1OC[C@@H]3C	ZINC000053006679	183883539	/nfs/dbraw/zinc/88/35/39/183883539.db2.gz	HQMMGYVTAHOFHE-ZXCZTKLOSA-N	0	0	322.336	0.769	1	30		DCEFRN
C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](OC(C)=O)C[C@H]3C(=C)[C@@H](O)[C@H](O)[C@@H]12	ZINC000095914998	290888886	/nfs/dbraw/zinc/88/88/86/290888886.db2.gz	CFCUACRLPCNJDU-WYVHVMBXSA-N	0	0	320.341	0.500	1	30	biogenic,in-vitro	DCEFRN
C=CCOc1ccccc1C(=O)NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O	ZINC000073168792	191287916	/nfs/dbraw/zinc/28/79/16/191287916.db2.gz	WGOMNIWBXRYSTG-ZNMIVQPWSA-N	0	0	301.298	0.576	1	30		DCEFRN
CCc1cc(Cl)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000003946342	181058040	/nfs/dbraw/zinc/05/80/40/181058040.db2.gz	PBZXNBOUKGUDDT-UHFFFAOYSA-N	0	0	303.771	0.720	1	30		DCEFRN
COC(=O)N(C)/C(=N\[N+](=O)[O-])N(C[C@H]1CCOC1)C(=O)OC	ZINC000098083806	193783257	/nfs/dbraw/zinc/78/32/57/193783257.db2.gz	SZCUTRIOOGBVFK-WLDSJTMESA-N	0	0	318.286	0.337	1	30		DCEFRN
CCOC(=O)[C@@]1(N)CSC2=C1C(=O)c1cccnc1C2=O	ZINC000027987712	182502383	/nfs/dbraw/zinc/50/23/83/182502383.db2.gz	REGXKNVFSNWDDI-CQSZACIVSA-N	0	0	304.327	0.722	1	30		DCEFRN
N=C(N)NN=Cc1ccc(-c2ccc(C=NNC(=N)N)cc2)cc1	ZINC000043393822	183359025	/nfs/dbraw/zinc/35/90/25/183359025.db2.gz	MYDAQHDAAORHJC-VGENTYGXSA-N	0	0	322.376	0.778	1	30		DCEFRN
CCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O	ZINC000043511591	183369580	/nfs/dbraw/zinc/36/95/80/183369580.db2.gz	MXTIKRRLSKYJTR-ZSAUSMIDSA-N	0	0	306.399	0.554	1	30		DCEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)N1Cc2ccccc2C1	ZINC000040429368	183065801	/nfs/dbraw/zinc/06/58/01/183065801.db2.gz	VWKRRCNHGXGMJQ-GJZGRUSLSA-N	0	0	312.373	0.761	1	30		DCEFRN
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014693018	560100830	/nfs/dbraw/zinc/10/08/30/560100830.db2.gz	IRXDUBNENLKYTC-LPFHWZMVSA-N	0	0	324.373	0.554	1	30	endogenous,in-man	DCEFRN
COc1ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc1	ZINC000073315468	191304095	/nfs/dbraw/zinc/30/40/95/191304095.db2.gz	YUOMDPRXYQIDCI-ZDUSSCGKSA-N	0	0	301.364	0.937	1	30		DCEFRN
C=CCn1c(=O)[nH]c2nc3cc(NC(C)=O)ccc3nc2c1=O	ZINC000006733119	181379864	/nfs/dbraw/zinc/37/98/64/181379864.db2.gz	DHLLOBRKXGWYCR-UHFFFAOYSA-N	0	0	311.301	0.777	1	30		DCEFRN
CC(C)CNc1nc(C#N)nc(N[C@H]2CCS(=O)(=O)C2)c1N	ZINC000040915206	183148429	/nfs/dbraw/zinc/14/84/29/183148429.db2.gz	BGDXMJHWJDPFBT-VIFPVBQESA-N	0	0	324.410	0.597	1	30		DCEFRN
C=C(C)[C@H]1CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000095914269	290888450	/nfs/dbraw/zinc/88/84/50/290888450.db2.gz	YUTAFQVKXLDYFG-RCZWDNKTSA-N	0	0	314.378	0.106	1	30	biogenic,in-vitro	DCEFRN
C=C1C(=O)O[C@H]2C=C(C)[C@H]3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12	ZINC000073129581	191281590	/nfs/dbraw/zinc/28/15/90/191281590.db2.gz	WCZBMGWSWYHCAA-PDNFSXIVSA-N	0	0	322.357	0.724	1	30	in-vitro	DCEFRN
C=CCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O	ZINC000028569705	182529064	/nfs/dbraw/zinc/52/90/64/182529064.db2.gz	HKXQEGKFWQUNKT-ZSAUSMIDSA-N	0	0	304.383	0.330	1	30		DCEFRN
O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1C[C@@H]1C(=O)C=CC(=O)[C@@H]13	ZINC000064491817	184298849	/nfs/dbraw/zinc/29/88/49/184298849.db2.gz	HIGHIWUTLZSDIB-IJNPPISZSA-N	0	0	301.342	0.917	1	30		DCEFRN
O=C(/C=C/c1ccc(/C=N/OCCN2CCOCC2)cc1)NO	ZINC000040408107	581101871	/nfs/dbraw/zinc/10/18/71/581101871.db2.gz	KKMCPDKFGBXVNL-WDGODYKHSA-N	0	0	319.361	0.888	1	30	in-vivo	DCEFRN
C=C1C(=O)O[C@@H]2CC(C)=C3[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12	ZINC000096929784	185392237	/nfs/dbraw/zinc/39/22/37/185392237.db2.gz	DCPZHDYUXBYXIR-QCAZCHCXSA-N	0	0	322.357	0.868	1	30		DCEFRN
C[C@@H]1NC2(C(=O)N(CC(=O)NO)C1=O)C1CC3CC(C1)CC2C3	ZINC000072108137	191037494	/nfs/dbraw/zinc/03/74/94/191037494.db2.gz	HHQOIKOPYCYVTL-RJWNGJPQSA-N	0	0	321.377	0.034	1	30		DCEFRN
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@H]3OC(N)=O	ZINC000003923465	181058097	/nfs/dbraw/zinc/05/80/97/181058097.db2.gz	HAVQEGFYIHKRBD-SSDOTTSWSA-N	0	0	302.290	0.392	1	30		DCEFRN
C[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@H](C)CO[C@H]1[C@H]23	ZINC000195010700	201326646	/nfs/dbraw/zinc/32/66/46/201326646.db2.gz	KAIYBVOEUVKEAO-FDHQVAJDSA-N	0	0	308.309	0.379	1	30		DCEFRN
COC(=O)/C(=C\N1CCN(C(=O)c2ccco2)C1=S)C(C)=O	ZINC000101616742	193828508	/nfs/dbraw/zinc/82/85/08/193828508.db2.gz	CVNBWTYCCZPDJH-NTMALXAHSA-N	0	0	322.342	0.968	1	30		DCEFRN
CCOC(=O)C1=NO[C@]2(C=C(Br)C(=O)[C@@H]3O[C@@H]32)C1	ZINC000066138566	184392523	/nfs/dbraw/zinc/39/25/23/184392523.db2.gz	OZOMYOORCOATGC-ATZCPNFKSA-N	0	0	316.107	0.694	1	30		DCEFRN
CO[C@@]1(C)CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	ZINC000005976731	181302812	/nfs/dbraw/zinc/30/28/12/181302812.db2.gz	NSYLKEYRQBPJBL-ZDUSSCGKSA-N	0	0	311.363	0.058	1	30		DCEFRN
C=CCNC(=O)[C@@H]1CCCN(S(=O)(=O)N(CC)CC)C1	ZINC000006594086	181359658	/nfs/dbraw/zinc/35/96/58/181359658.db2.gz	KPTAHTDOOMBOTQ-GFCCVEGCSA-N	0	0	303.428	0.587	1	30		DCEFRN
CC(C)CNc1nc(C#N)nc(N[C@@H]2CCS(=O)(=O)C2)c1N	ZINC000040915204	183148181	/nfs/dbraw/zinc/14/81/81/183148181.db2.gz	BGDXMJHWJDPFBT-SECBINFHSA-N	0	0	324.410	0.597	1	30		DCEFRN
CC[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@@H](C)CO[C@H]1[C@H]23	ZINC000053006676	183883509	/nfs/dbraw/zinc/88/35/09/183883509.db2.gz	HQMMGYVTAHOFHE-MIUALZABSA-N	0	0	322.336	0.769	1	30		DCEFRN
C=C[C@@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](O)C2	ZINC000031155041	277909709	/nfs/dbraw/zinc/90/97/09/277909709.db2.gz	YTDYKYPXYRZGQN-SUNOKAMTSA-N	0	0	308.330	0.359	1	30		DCEFRN
COc1ccc(S(=O)(=O)NC2(C(=O)NO)CCCC2)cc1	ZINC000027090766	581097696	/nfs/dbraw/zinc/09/76/96/581097696.db2.gz	PDKYNJDOLOWNHI-UHFFFAOYSA-N	0	0	314.363	0.792	1	30		DCEFRN
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C)[C@H](O)C[C@@H]3[C@](C)(O)C[C@H](OC(C)=O)[C@@H]12	ZINC000095909846	290888893	/nfs/dbraw/zinc/88/88/93/290888893.db2.gz	COXQDQYOHKNGJS-VUOBGPGGSA-N	0	0	324.373	0.804	1	30	biogenic,in-vitro	DCEFRN
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2	ZINC000005439036	181242878	/nfs/dbraw/zinc/24/28/78/181242878.db2.gz	IRXDUBNENLKYTC-FVSVBAFRSA-N	0	0	324.373	0.554	1	30	in-man	DCEFRN
CCCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	ZINC000009574279	560211182	/nfs/dbraw/zinc/21/11/82/560211182.db2.gz	HHAVGBXLGVYXFF-AWEZNQCLSA-N	0	0	316.442	0.959	1	30	in-vitro,metabolite	DCEFRN
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3CC(=O)C[C@@H](C)[C@]23O)C1=O	ZINC000032237144	290889611	/nfs/dbraw/zinc/88/96/11/290889611.db2.gz	KDQNKMYEHUZPDZ-FFWJMXMESA-N	0	0	306.358	0.531	1	30	biogenic,in-vitro	DCEFRN
CC(=O)OCCOCNC(=S)N/N=C(\C)c1cnccn1	ZINC000005811904	181285553	/nfs/dbraw/zinc/28/55/53/181285553.db2.gz	CCHVWXQYTLNSJM-CXUHLZMHSA-N	0	0	311.367	0.202	1	30		DCEFRN
CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)C[N+](C)(C)C)cc1	ZINC000027874553	182494961	/nfs/dbraw/zinc/49/49/61/182494961.db2.gz	MUCKWRTVPVMGLZ-UHFFFAOYSA-O	0	0	314.387	0.996	1	30		DCEFRN
Cn1cc[n+](COCCS(=O)(=O)c2ccccc2)c1C=N[O-]	ZINC000028769933	182538713	/nfs/dbraw/zinc/53/87/13/182538713.db2.gz	NULQKNTVELRNJN-UHFFFAOYSA-O	0	0	324.382	0.569	1	30		DCEFRN
COCCNC(=S)N/N=C\c1ccc(N2CCOCC2)cc1	ZINC000033410404	523931915	/nfs/dbraw/zinc/93/19/15/523931915.db2.gz	QXXQYGGGPMJCFG-ATVHPVEESA-N	0	0	322.434	0.968	1	30		DCEFRN
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120416	571731931	/nfs/dbraw/zinc/73/19/31/571731931.db2.gz	FLXYFXDZJHWWGW-CIUQCDBWSA-N	0	0	316.394	0.494	1	30	endogenous,in-man	DCEFRN
Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)C)ccc1F	ZINC000003818458	181046769	/nfs/dbraw/zinc/04/67/69/181046769.db2.gz	OTOLRSAMHBIUHP-LLVKDONJSA-N	0	0	304.343	0.942	1	30		DCEFRN
CO[C@]1(C)CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	ZINC000003952829	181058883	/nfs/dbraw/zinc/05/88/83/181058883.db2.gz	NSYLKEYRQBPJBL-CYBMUJFWSA-N	0	0	311.363	0.058	1	30		DCEFRN
NC(=O)c1ccccc1NN=C(C(N)=S)C(=O)N1CCCC1	ZINC000004477728	181112209	/nfs/dbraw/zinc/11/22/09/181112209.db2.gz	JGUVKLCXAYOUGN-WQRHYEAKSA-N	0	0	319.390	0.462	2	30		DCEFRN
NC(N)=NC(=O)c1nc(Cl)c(Oc2ccccc2)nc1N	ZINC000040981181	183154420	/nfs/dbraw/zinc/15/44/20/183154420.db2.gz	YGFFSKIGDQNZCG-UHFFFAOYSA-N	0	0	306.713	0.918	1	30		DCEFRN
CCCCCCCCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nn1	ZINC000043606230	183375415	/nfs/dbraw/zinc/37/54/15/183375415.db2.gz	CNZQEFWBFMZZJO-KBUPBQIOSA-N	0	0	313.398	0.793	1	30		DCEFRN
[NH3+][C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027504	571767714	/nfs/dbraw/zinc/76/77/14/571767714.db2.gz	SYELGNBERZZXAG-PWSUYJOCSA-N	0	0	307.375	0.537	1	30	endogenous,in-man	DCEFRN
CC1=C(N(C)C)C(=O)c2nc3n(c2C1=O)CC[C@H]3OC(N)=O	ZINC000005501317	181250283	/nfs/dbraw/zinc/25/02/83/181250283.db2.gz	RZDXIAMJZGKBKU-SSDOTTSWSA-N	0	0	304.306	0.638	1	30		DCEFRN
CC1=C(N)C(=O)c2c(COC(N)=O)c3n(c2C1=O)C[C@H]1[C@@H]3N1C	ZINC000034383357	182732280	/nfs/dbraw/zinc/73/22/80/182732280.db2.gz	FOELQKWZMAGDEK-JPFZJEPPSA-N	0	0	316.317	0.064	1	30		DCEFRN
O=C1c2cc3c(cc2[C@H]2[C@@H]4[C@H](CCN14)[C@@H]1O[C@@H]1[C@H]2O)OCO3	ZINC000006499881	181346815	/nfs/dbraw/zinc/34/68/15/181346815.db2.gz	YYZCFSHBOPGFQJ-HTJPADBSSA-N	0	0	301.298	0.485	1	30		DCEFRN
CCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000027738896	182489647	/nfs/dbraw/zinc/48/96/47/182489647.db2.gz	FJZHJDDOSWANSO-BFHYXJOUSA-N	0	0	322.361	0.109	1	30		DCEFRN
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)C[C@H](O)[C@@H]12	ZINC000101641811	193832091	/nfs/dbraw/zinc/83/20/91/193832091.db2.gz	BJPFXUIOSIBHJD-GBKDTQRMSA-N	0	0	323.389	0.929	1	30		DCEFRN
N#C[C@@H]1CCCN1C(=O)C(N)=CC(=O)N1Cc2ccccc2C1	ZINC000040974656	183153650	/nfs/dbraw/zinc/15/36/50/183153650.db2.gz	AMRGXWNGMBFCCV-QDECMSLZSA-N	0	0	310.357	0.886	1	30		DCEFRN
[NH3+][C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000040439575	571761305	/nfs/dbraw/zinc/76/13/05/571761305.db2.gz	SYELGNBERZZXAG-JQWIXIFHSA-N	0	0	307.375	0.537	1	30	endogenous,in-man	DCEFRN
Cn1nc(N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)nc1N	ZINC000028263217	182518427	/nfs/dbraw/zinc/51/84/27/182518427.db2.gz	INBRYKSSUFJZHC-NEPJUHHUSA-N	0	0	314.349	0.954	1	30		DCEFRN
CCON(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1	ZINC000028647434	182533429	/nfs/dbraw/zinc/53/34/29/182533429.db2.gz	NXFJEQASTSQSQQ-UHFFFAOYSA-N	0	0	304.324	0.143	1	30		DCEFRN
C/N=C(/NNS(=O)(=O)c1ccc(OC)cc1)c1ccncc1	ZINC000040860062	183143391	/nfs/dbraw/zinc/14/33/91/183143391.db2.gz	VUYVMODEYGNFPA-UHFFFAOYSA-N	0	0	320.374	0.950	1	30		DCEFRN
CC(C)(O)[C@H]1C[C@]2(O)[C@H](CC3=C(OC(C)(C)CC3=O)[C@@H]2O)O1	ZINC000040980896	183154360	/nfs/dbraw/zinc/15/43/60/183154360.db2.gz	KHFKITMXZQEMRU-DZJQYVJYSA-N	0	0	312.362	0.433	1	30		DCEFRN
COC(=O)[C@H](CS)NC(=O)c1cc(OC)c(O)c(OC)c1	ZINC000082149780	192362228	/nfs/dbraw/zinc/36/22/28/192362228.db2.gz	AOHNILQDQCYHDK-QMMMGPOBSA-N	0	0	315.347	0.611	1	30		DCEFRN
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)C[C@@](C)(O)C1	ZINC000005882557	181292748	/nfs/dbraw/zinc/29/27/48/181292748.db2.gz	LRHFZXBVDMVFCW-BZNIZROVSA-N	0	0	304.298	0.982	1	30		DCEFRN
Cn1cc[n+](CO[C@H]2CCCC[C@H]2S(C)(=O)=O)c1C=N[O-]	ZINC000028770093	182538401	/nfs/dbraw/zinc/53/84/01/182538401.db2.gz	BVLLTCMJXRNRAB-NWDGAFQWSA-O	0	0	316.403	0.451	1	30		DCEFRN
CONC(=S)N/N=C1/c2cc(C)ccc2N(CN(C)C)C1=O	ZINC000066101577	184389054	/nfs/dbraw/zinc/38/90/54/184389054.db2.gz	SDKJMYCXGVCJLQ-QINSGFPZSA-N	0	0	321.406	0.590	1	30		DCEFRN
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014693021	560100815	/nfs/dbraw/zinc/10/08/15/560100815.db2.gz	IRXDUBNENLKYTC-CCKNNGANSA-N	0	0	324.373	0.554	1	30	endogenous,in-man	DCEFRN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3OC(N)=O)C1=O	ZINC000040504808	183084363	/nfs/dbraw/zinc/08/43/63/183084363.db2.gz	BGTSFFJFFFNNCD-ZETCQYMHSA-N	0	0	318.289	0.212	1	30		DCEFRN
Cc1ccc(C#Cc2nc(C(N)=O)nn2COCCO)cc1	ZINC000040976437	183153391	/nfs/dbraw/zinc/15/33/91/183153391.db2.gz	CUYKIRCMPZWJBE-UHFFFAOYSA-N	0	0	300.318	0.052	1	30		DCEFRN
CC(=O)O[C@@H]1CN(C(=O)CCc2ccccc2)C(=O)[C@H]2O[C@H]21	ZINC000014658226	290889493	/nfs/dbraw/zinc/88/94/93/290889493.db2.gz	JPFGTGLKWYCHLM-SNPRPXQTSA-N	0	0	303.314	0.687	1	30	biogenic,in-vitro	DCEFRN
NC(N)=NC(=O)c1nc(Cl)c(NCc2cccnc2)nc1N	ZINC000073137976	191282381	/nfs/dbraw/zinc/28/23/81/191282381.db2.gz	IFBGVGGWMAMDKA-UHFFFAOYSA-N	0	0	320.744	0.133	1	30		DCEFRN
NC(N=O)NN=Cc1c(Cl)ccc([N+](=O)[O-])c1[N+](=O)[O-]	ZINC000040472485	183073265	/nfs/dbraw/zinc/07/32/65/183073265.db2.gz	XMQLXSZNJHKWLS-QDEBKDIKSA-N	0	0	302.634	0.993	1	30		DCEFRN
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CS)C(N)=O	ZINC000048998544	190677087	/nfs/dbraw/zinc/67/70/87/190677087.db2.gz	YZOIAFQLFZEBII-QWRGUYRKSA-N	0	0	317.455	0.463	1	30		DCEFRN
CSc1cc(C)c(C(=O)N=C(N)N)cc1S(C)(=O)=O	ZINC000003918622	181058035	/nfs/dbraw/zinc/05/80/35/181058035.db2.gz	GVLUXMDSOLPHPV-UHFFFAOYSA-N	0	0	301.393	0.534	1	30		DCEFRN
COc1ccc(S(=O)(=O)N[C@H](C(=O)NO)C(C)C)cc1	ZINC000005492693	181249404	/nfs/dbraw/zinc/24/94/04/181249404.db2.gz	SUEBJDNLBVTIQP-NSHDSACASA-N	0	0	302.352	0.504	1	30		DCEFRN
CCC(COC(N)=O)=C1C(=O)C(N2CC2)=C(C)C(=O)C1N1CC1	ZINC000100839904	193805651	/nfs/dbraw/zinc/80/56/51/193805651.db2.gz	COXNFJQDRHFTMC-SNVBAGLBSA-N	0	0	319.361	0.419	1	30		DCEFRN
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(CC#N)cc2)[C@H](O)[C@@H]1O	ZINC000038820448	183009933	/nfs/dbraw/zinc/00/99/33/183009933.db2.gz	QSGQMXJNFWYWMM-QOYUQHOESA-N	0	0	321.329	0.530	1	30		DCEFRN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3OC(C)=O)C1=N	ZINC000040504667	183084340	/nfs/dbraw/zinc/08/43/40/183084340.db2.gz	ZVUQVTATUIFMAN-VIFPVBQESA-N	0	0	316.317	0.865	1	30		DCEFRN
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OCCO)CC(=O)[C@@]21C	ZINC000096902395	185390458	/nfs/dbraw/zinc/39/04/58/185390458.db2.gz	KEONMUBAECINKF-MTVACGABSA-N	0	0	324.373	0.602	1	30		DCEFRN
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)C[C@H](O)[C@@H]12	ZINC000140989143	186028227	/nfs/dbraw/zinc/02/82/27/186028227.db2.gz	BJPFXUIOSIBHJD-VELVYEENSA-N	0	0	323.389	0.929	1	30		DCEFRN
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2	ZINC000005439031	181242910	/nfs/dbraw/zinc/24/29/10/181242910.db2.gz	IRXDUBNENLKYTC-NWVXJKNISA-N	0	0	324.373	0.554	1	30	in-man	DCEFRN
CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)CC(C)C	ZINC000026294368	182436455	/nfs/dbraw/zinc/43/64/55/182436455.db2.gz	CJQLPOBRKZCBHK-VXGBXAGGSA-N	0	0	315.414	0.821	1	30		DCEFRN
CC(C)C[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C	ZINC000049014158	183701721	/nfs/dbraw/zinc/70/17/21/183701721.db2.gz	ANOATQMQNXWZDT-ONGXEEELSA-N	0	0	303.428	0.073	1	30		DCEFRN
CCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	ZINC000095554317	185379751	/nfs/dbraw/zinc/37/97/51/185379751.db2.gz	XIVKTZYSNYPLEF-LBELIVKGSA-N	0	0	319.423	0.884	1	30		DCEFRN
O=C(CNS(=O)(=O)c1ccc(Oc2ccccc2)nc1)NO	ZINC000095591070	185382030	/nfs/dbraw/zinc/38/20/30/185382030.db2.gz	BTMSEVQRJBBBAY-UHFFFAOYSA-N	0	0	323.330	0.658	1	30		DCEFRN
Cc1ccc(NN=C(C(N)=S)C(=O)N2CCN(C)CC2)cc1	ZINC000025173189	415157938	/nfs/dbraw/zinc/15/79/38/415157938.db2.gz	WTEULNXHLJOJGW-QGOAFFKASA-N	0	0	319.434	0.823	2	30		DCEFRN
C=CCNC(=O)[C@H]1CCCN(S(=O)(=O)N(CC)CC)C1	ZINC000006594085	181359312	/nfs/dbraw/zinc/35/93/12/181359312.db2.gz	KPTAHTDOOMBOTQ-LBPRGKRZSA-N	0	0	303.428	0.587	1	30		DCEFRN
CCCNS(=O)(=O)N1N=C(OS(C)(=O)=O)CC1(C)C	ZINC000027880619	182494918	/nfs/dbraw/zinc/49/49/18/182494918.db2.gz	RCSQECPCVROUHK-UHFFFAOYSA-N	0	0	313.401	0.005	1	30		DCEFRN
C=c1c(=O)c2n3c([nH]c=2c(O)c1N1CC1)=C(C(=O)COC)CC3	ZINC000040505561	183085351	/nfs/dbraw/zinc/08/53/51/183085351.db2.gz	CJQLOVYMEFSRDC-SECBINFHSA-N	0	0	315.329	0.555	1	30		DCEFRN
NC(N)=NC(=O)c1nc(Cl)c(NC2CCCCC2)nc1N	ZINC000040875732	183145401	/nfs/dbraw/zinc/14/54/01/183145401.db2.gz	MYZGOTATEQIBDV-UHFFFAOYSA-N	0	0	311.777	0.870	1	30		DCEFRN
[NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000040439748	571762117	/nfs/dbraw/zinc/76/21/17/571762117.db2.gz	SMDQRGAERNMJJF-JQWIXIFHSA-N	0	0	307.375	0.537	1	30	endogenous,in-man	DCEFRN
[NH3+][C@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027531	571768449	/nfs/dbraw/zinc/76/84/49/571768449.db2.gz	SYELGNBERZZXAG-ZYHUDNBSSA-N	0	0	307.375	0.537	1	30	endogenous,in-man	DCEFRN
CN(C)S(=O)(=O)ON1C(=O)C[C@@H](Cc2ccccc2)C1=O	ZINC000040662493	183114983	/nfs/dbraw/zinc/11/49/83/183114983.db2.gz	KYYDNLFWRVRYKT-LLVKDONJSA-N	0	0	312.347	0.342	1	30		DCEFRN
CC1=CO[C@@]2(CC[C@@]34OC(=O)[C@@H]2[C@]3(O)OC(=O)C=C4C)C1=O	ZINC000040975178	183153324	/nfs/dbraw/zinc/15/33/24/183153324.db2.gz	NXSJMBWUYLXNQM-PUPMMZHASA-N	0	0	306.270	0.126	1	30		DCEFRN
COC(C[C@@]1(C)[C@]2(C#N)C(N)=NC(OC)(OC)[C@@]21C#N)OC	ZINC000096336948	292080451	/nfs/dbraw/zinc/08/04/51/292080451.db2.gz	XLWGZMINTULZQT-RWMBFGLXSA-N	0	0	308.338	0.353	2	30		DCEFRN
CC1=C[C@H]2[C@](O)(CC(CO)=C[C@H]3CC(=O)C[C@@H](C)[C@]23O)C1=O	ZINC000032237140	290889558	/nfs/dbraw/zinc/88/95/58/290889558.db2.gz	KDQNKMYEHUZPDZ-BULQLVABSA-N	0	0	306.358	0.531	1	30	biogenic,in-vitro	DCEFRN
O=C1c2ccncc2C(=O)C(NCCN2CCOCC2)=C1Cl	ZINC000100897916	193806075	/nfs/dbraw/zinc/80/60/75/193806075.db2.gz	AFMRFYZZEFEZQK-UHFFFAOYSA-N	0	0	321.764	0.833	1	30		DCEFRN
CC(=O)N(C)CC#CCN1CCN(OC(=O)C(C)(C)C)CC1	ZINC000040639804	183113411	/nfs/dbraw/zinc/11/34/11/183113411.db2.gz	DDPMZBPTOSJJPB-UHFFFAOYSA-N	0	0	309.410	0.590	1	30		DCEFRN
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2	ZINC000005439034	181242997	/nfs/dbraw/zinc/24/29/97/181242997.db2.gz	IRXDUBNENLKYTC-FAMDUTLLSA-N	0	0	324.373	0.554	1	30	in-man	DCEFRN
C=C(C)C1CCC(CO[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)CC1	ZINC000098084283	193783519	/nfs/dbraw/zinc/78/35/19/193783519.db2.gz	MONAHUOUARCHLM-DHSUGHAQSA-N	0	0	316.394	0.185	1	30		DCEFRN
[O-]/N=C/c1cc[n+](COC[n+]2ccccc2/C=N/[O-])cc1F	ZINC000040898191	183147062	/nfs/dbraw/zinc/14/70/62/183147062.db2.gz	BECKNQTWEPFSDL-UHFFFAOYSA-P	0	0	306.297	0.649	1	30		DCEFRN
CC1=C[C@H]2[C@](O)(CC(CO)=C[C@@H]3CC(=O)C[C@@H](C)[C@]23O)C1=O	ZINC000095099244	560062525	/nfs/dbraw/zinc/06/25/25/560062525.db2.gz	KDQNKMYEHUZPDZ-IXLBHNFFSA-N	0	0	306.358	0.531	1	30	biogenic,in-vitro	DCEFRN
CC(=O)O[C@@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000014693015	290889494	/nfs/dbraw/zinc/88/94/94/290889494.db2.gz	YIFMFXZUYBFVFL-MIVAFSLGSA-N	0	0	324.373	0.554	1	30	endogenous,in-man	DCEFRN
N#[N+][N-]c1c(Br)c(=O)[nH]c(=O)n1COCCO	ZINC000017196216	182079481	/nfs/dbraw/zinc/07/94/81/182079481.db2.gz	YCQGAPFASIURKM-UHFFFAOYSA-N	0	0	306.076	0.620	1	30		DCEFRN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(N)=O)C1=O	ZINC000040504805	183084496	/nfs/dbraw/zinc/08/44/96/183084496.db2.gz	BGTSFFJFFFNNCD-SSDOTTSWSA-N	0	0	318.289	0.212	1	30		DCEFRN
C=C(C)C1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588989	571714270	/nfs/dbraw/zinc/71/42/70/571714270.db2.gz	MONAHUOUARCHLM-PPXYSFCFSA-N	0	0	316.394	0.185	1	30	endogenous,in-man	DCEFRN
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H]3[C@](C)(O)[C@H](OC(C)=O)C[C@@H]12	ZINC000032302856	290888910	/nfs/dbraw/zinc/88/89/10/290888910.db2.gz	HQZIVENARHXQOW-URCSAULMSA-N	0	0	322.357	0.868	1	30	biogenic,in-vitro	DCEFRN
CC1(C)Oc2ccc(C#N)cc2[C@H](n2ccc(N)nc2=O)[C@@H]1O	ZINC000026662586	182448841	/nfs/dbraw/zinc/44/88/41/182448841.db2.gz	AKZJRFIXIAIJJV-KBPBESRZSA-N	0	0	312.329	0.818	1	30		DCEFRN
CCCCCS(=O)(=O)On1c(=O)[nH]c2ccccc2c1=O	ZINC000040639486	183113337	/nfs/dbraw/zinc/11/33/37/183113337.db2.gz	GJNNNUQCGDUIIG-UHFFFAOYSA-N	0	0	312.347	0.638	1	30		DCEFRN
CS(=O)(=O)ON1C(=O)C[C@H](Cc2cccc(F)c2)C1=O	ZINC000040786443	183134061	/nfs/dbraw/zinc/13/40/61/183134061.db2.gz	UQROVTYRAYSRCQ-VIFPVBQESA-N	0	0	301.295	0.635	1	30		DCEFRN
NC(N)=NC(=O)c1nc(Cl)c(Nc2ccccn2)nc1N	ZINC000040880377	183146530	/nfs/dbraw/zinc/14/65/30/183146530.db2.gz	KPMLMWYYETUEHD-UHFFFAOYSA-N	0	0	306.717	0.264	1	30		DCEFRN
CC=NN1c2nnc(C)c(=O)n2N[P@@]1(=O)c1ccccc1	ZINC000102184259	193867446	/nfs/dbraw/zinc/86/74/46/193867446.db2.gz	TXSPDWPNKFKVNK-CPCFHOTCSA-N	0	0	304.250	0.835	1	30		DCEFRN
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120415	571731853	/nfs/dbraw/zinc/73/18/53/571731853.db2.gz	FLXYFXDZJHWWGW-XFHWEBQZSA-N	0	0	316.394	0.494	1	30	endogenous,in-man	DCEFRN
CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)NO	ZINC000072119792	191040326	/nfs/dbraw/zinc/04/03/26/191040326.db2.gz	ANDNMNSKSIUAFT-STQMWFEESA-N	0	0	323.418	0.444	1	30		DCEFRN
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000073280107	191299620	/nfs/dbraw/zinc/29/96/20/191299620.db2.gz	JDRSMPFHFNXQRB-LYYZXLFJSA-N	0	0	320.426	0.944	1	30	in-vitro	DCEFRN
NC(=S)C(=NNc1ccccc1F)C(=O)N1CCOCC1	ZINC000004476676	181111957	/nfs/dbraw/zinc/11/19/57/181111957.db2.gz	JQXYCRFXDCCPJE-BOPFTXTBSA-N	0	0	310.354	0.739	2	30		DCEFRN
COC(=O)N(C)/C(=N\[N+](=O)[O-])N(C[C@@H]1CCOC1)C(=O)OC	ZINC000098083805	193783702	/nfs/dbraw/zinc/78/37/02/193783702.db2.gz	SZCUTRIOOGBVFK-IJTFOSHNSA-N	0	0	318.286	0.337	1	30		DCEFRN
Cc1cccc(NN=C(C(N)=S)C(=O)N2CCOCC2)c1	ZINC000004477674	181112200	/nfs/dbraw/zinc/11/22/00/181112200.db2.gz	HYAHVYQDCQVEBD-ATVHPVEESA-N	0	0	306.391	0.908	2	30		DCEFRN
C#Cc1c(=O)[nH]c(=O)n(COCCO)c1Sc1ccccc1	ZINC000005828079	181287564	/nfs/dbraw/zinc/28/75/64/181287564.db2.gz	OCTVIWVWIYPAOQ-UHFFFAOYSA-N	0	0	318.354	0.636	1	30		DCEFRN
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Br	ZINC000013763172	181891294	/nfs/dbraw/zinc/89/12/94/181891294.db2.gz	PWHJRANRUUKGBX-UHFFFAOYSA-N	0	0	320.168	0.266	1	30	in-vivo	DCEFRN
C=CCSc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)O1	ZINC000017000511	182067722	/nfs/dbraw/zinc/06/77/22/182067722.db2.gz	RVPKHBQARGEZAM-YIZRAAEISA-N	0	0	323.378	0.327	1	30		DCEFRN
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2N[C@H]32)C1=O	ZINC000017128132	182076483	/nfs/dbraw/zinc/07/64/83/182076483.db2.gz	VCDAVHJWFBAJMB-CBAPKCEASA-N	0	0	317.301	0.409	1	30		DCEFRN
N[C@@H](C(=O)NO)C(=O)NCCNc1cccc2ccccc21	ZINC000040585073	183105522	/nfs/dbraw/zinc/10/55/22/183105522.db2.gz	PBPQRHWLVNYKDJ-CYBMUJFWSA-N	0	0	302.334	0.201	1	30		DCEFRN
N#C[C@@H]1CO[C@H]2C[C@@H](NC(=O)OCc3ccccc3)C(=O)N12	ZINC000049785897	183758745	/nfs/dbraw/zinc/75/87/45/183758745.db2.gz	UYHKYNYMAXFBQT-UPJWGTAASA-N	0	0	301.302	0.762	1	30		DCEFRN
Cc1cccc(NN=C(C(N)=S)C(=O)N2CCN(C)CC2)c1	ZINC000025175338	524528774	/nfs/dbraw/zinc/52/87/74/524528774.db2.gz	ZCZMBTNEZSBNLP-AQTBWJFISA-N	0	0	319.434	0.823	2	30		DCEFRN
N#Cc1cnn(CCN2CCO[C@@H](CNc3cccnn3)C2)c1	ZINC000078893431	526778682	/nfs/dbraw/zinc/77/86/82/526778682.db2.gz	UIGUVUAZJAXRMU-AWEZNQCLSA-N	0	0	313.365	0.358	1	30		DCEFRN
NC(=S)N/N=C1\CCS(=O)(=O)c2cc(F)c(F)cc21	ZINC000084728422	192462011	/nfs/dbraw/zinc/46/20/11/192462011.db2.gz	HVRHSRGHTHWREO-RIYZIHGNSA-N	0	0	305.331	0.680	1	30		DCEFRN
Cc1c(=O)[nH]c(=O)n(COCCO)c1C#Cc1ccccc1	ZINC000006520573	181348708	/nfs/dbraw/zinc/34/87/08/181348708.db2.gz	ILALPBPUIYQOBN-UHFFFAOYSA-N	0	0	300.314	0.211	1	30		DCEFRN
C[C@@H](O)[C@@H](NC(=O)N1CCC(c2ccccc2)CC1)C(=O)NO	ZINC000066079893	184387568	/nfs/dbraw/zinc/38/75/68/184387568.db2.gz	UECLKCDXMYXTJW-BXUZGUMPSA-N	0	0	321.377	0.830	1	30		DCEFRN
CN(C)CN1C(=O)/C(=N\NC(=S)NO)c2cc(F)ccc21	ZINC000066101711	184389495	/nfs/dbraw/zinc/38/94/95/184389495.db2.gz	BJEJVKNAUMLZDA-UVTDQMKNSA-N	0	0	311.342	0.249	1	30		DCEFRN
CCCCC#Cc1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@H]2O)c(N)n1	ZINC000073200079	191291919	/nfs/dbraw/zinc/29/19/19/191291919.db2.gz	KVSBFXTVPHRJRK-DDHOLCJHSA-N	0	0	317.349	0.201	1	30		DCEFRN
CN1C(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	ZINC000028121681	182509566	/nfs/dbraw/zinc/50/95/66/182509566.db2.gz	PVXDIFSXSFASQL-HNNXBMFYSA-N	0	0	314.322	0.987	1	30		DCEFRN
CCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	ZINC000044052670	183393924	/nfs/dbraw/zinc/39/39/24/183393924.db2.gz	RPGDZCXCKFEJQK-DGXTUMSLSA-N	0	0	320.426	0.944	1	30		DCEFRN
CO[C@H]1[C@]2(O)COC3=CC(=O)C=C[C@@]31c1cc(O)c(O)cc1C2	ZINC000005998343	181304032	/nfs/dbraw/zinc/30/40/32/181304032.db2.gz	GUHDLXNWTKIBDJ-GVDBMIGSSA-N	0	0	316.309	0.691	1	30		DCEFRN
CC(C)(C)N1C(=O)[C@@H]2CC=C3C(=O)[C@H]4O[C@H]4[C@@H](O)[C@H]3[C@H]2C1=O	ZINC000007998699	181517748	/nfs/dbraw/zinc/51/77/48/181517748.db2.gz	XKNIKOXLOGRLET-JAZDEQKSSA-N	0	0	305.330	0.043	1	30		DCEFRN
CCOC(=O)[C@]1(N)CSC2=C1C(=O)c1cccnc1C2=O	ZINC000027987717	182502336	/nfs/dbraw/zinc/50/23/36/182502336.db2.gz	REGXKNVFSNWDDI-AWEZNQCLSA-N	0	0	304.327	0.722	1	30		DCEFRN
O=c1[nH]c2ccccc2c(=O)n1OS(=O)(=O)c1ccccc1	ZINC000040504707	183084664	/nfs/dbraw/zinc/08/46/64/183084664.db2.gz	ZCTGEHUPKUFNOH-UHFFFAOYSA-N	0	0	318.310	0.507	1	30		DCEFRN
O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1C[C@@H]1C(=O)C=CC(=O)[C@H]13	ZINC000064491819	184298868	/nfs/dbraw/zinc/29/88/68/184298868.db2.gz	HIGHIWUTLZSDIB-PJSWFKRJSA-N	0	0	301.342	0.917	1	30		DCEFRN
Cc1nc(CN(C)[C@H]2CCN(CC(=O)N(C)CCC#N)C2)no1	ZINC000078891242	526845552	/nfs/dbraw/zinc/84/55/52/526845552.db2.gz	PHXNUXBSVFXLJP-ZDUSSCGKSA-N	0	0	320.397	0.256	1	30		DCEFRN
COC(=O)[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CC=C[C@H]2O	ZINC000014613585	560223046	/nfs/dbraw/zinc/22/30/46/560223046.db2.gz	PMHCAQUSIVAZPO-WBMJQRKESA-N	0	0	318.281	0.229	1	30	in-vitro	DCEFRN
CCCCCCCCO[C@@H]1O[C@H](COC)[C@H](O)[C@H](O)[C@H]1O	ZINC000073220735	191294388	/nfs/dbraw/zinc/29/43/88/191294388.db2.gz	GLRHCEAXTCGGBR-GZBLMMOJSA-N	0	0	306.399	0.818	1	30		DCEFRN
C/C(=N\NC(N)=S)c1cccc(/C(C)=N\NC(N)=S)c1	ZINC000036178630	182807593	/nfs/dbraw/zinc/80/75/93/182807593.db2.gz	YWQDIJCAXICZIA-BSHIDLADSA-N	0	0	308.436	0.801	1	30		DCEFRN
C=C(C)C1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000095914267	560055926	/nfs/dbraw/zinc/05/59/26/560055926.db2.gz	MONAHUOUARCHLM-ZKMSOJTESA-N	0	0	316.394	0.185	1	30	biogenic,in-vitro	DCEFRN
C=C(C)C1CCC(CO[C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588990	571714119	/nfs/dbraw/zinc/71/41/19/571714119.db2.gz	MONAHUOUARCHLM-YOANZSFZSA-N	0	0	316.394	0.185	1	30	endogenous,in-man	DCEFRN
NC(N)=N/N=C\c1c(-c2ccccc2)nc2sc(N)nn12	ZINC000073139133	191283157	/nfs/dbraw/zinc/28/31/57/191283157.db2.gz	INMSSMZKQIDKCH-SOFYXZRVSA-N	0	0	300.351	0.647	1	30		DCEFRN
CC(=O)OCC1C[C@@H](OCc2ccccc2)C(=O)[C@@H](O)C1=O	ZINC000073158587	191285659	/nfs/dbraw/zinc/28/56/59/191285659.db2.gz	XNLQDMMJSVOLLD-KBMXLJTQSA-N	0	0	306.314	0.366	1	30		DCEFRN
O=C1c2cc3c(cc2[C@H]2[C@@H]4[C@@H](CCN14)[C@@H]1O[C@@H]1[C@H]2O)OCO3	ZINC000006499876	181346577	/nfs/dbraw/zinc/34/65/77/181346577.db2.gz	YYZCFSHBOPGFQJ-HJMCOOITSA-N	0	0	301.298	0.485	1	30		DCEFRN
C=C(C)[C@@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000098084279	193783413	/nfs/dbraw/zinc/78/34/13/193783413.db2.gz	YUTAFQVKXLDYFG-HLZFJGBKSA-N	0	0	314.378	0.106	1	30	endogenous,in-man	DCEFRN
C=CCNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)S1	ZINC000027620598	182482598	/nfs/dbraw/zinc/48/25/98/182482598.db2.gz	PFUSUHXAXOXIIN-YIZRAAEISA-N	0	0	322.394	0.364	1	30		DCEFRN
C/N=C(/NNS(=O)(=O)c1ccc(OC)cc1)c1cnccn1	ZINC000040379824	183057595	/nfs/dbraw/zinc/05/75/95/183057595.db2.gz	JSSONXQYAGBTON-UHFFFAOYSA-N	0	0	321.362	0.345	1	30		DCEFRN
CC(=O)O[C@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000014693013	560100792	/nfs/dbraw/zinc/10/07/92/560100792.db2.gz	YIFMFXZUYBFVFL-LKCSHLFESA-N	0	0	324.373	0.554	1	30	endogenous,in-man	DCEFRN
C=CCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1	ZINC000006761182	181384680	/nfs/dbraw/zinc/38/46/80/181384680.db2.gz	MVYFXOAZGKWNFA-UHFFFAOYSA-N	0	0	315.439	0.731	1	30		DCEFRN
CCOC(=O)C#C[C@@H](CCc1ccccc1)OS(N)(=O)=O	ZINC000012473286	181766196	/nfs/dbraw/zinc/76/61/96/181766196.db2.gz	OBXGROYVEMPZOA-CYBMUJFWSA-N	0	0	311.359	0.774	3	30		DCEFRN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3OC(C)=O)C1=O	ZINC000013605725	181868147	/nfs/dbraw/zinc/86/81/47/181868147.db2.gz	BKCMRHQLNZNMFR-VIFPVBQESA-N	0	0	317.301	0.680	1	30		DCEFRN
N#Cc1cnn(CCN2CCO[C@H](CNc3cccnn3)C2)c1	ZINC000078893430	526778259	/nfs/dbraw/zinc/77/82/59/526778259.db2.gz	UIGUVUAZJAXRMU-CQSZACIVSA-N	0	0	313.365	0.358	1	30		DCEFRN
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014693023	560100790	/nfs/dbraw/zinc/10/07/90/560100790.db2.gz	IRXDUBNENLKYTC-QOVIGXIDSA-N	0	0	324.373	0.554	1	30	endogenous,in-man	DCEFRN
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120417	571731900	/nfs/dbraw/zinc/73/19/00/571731900.db2.gz	FLXYFXDZJHWWGW-FBRBKTQXSA-N	0	0	316.394	0.494	1	30	endogenous,in-man	DCEFRN
NC(N)=NC(=O)c1nc(Cl)c(NCc2ccccc2)nc1N	ZINC000073129940	191281288	/nfs/dbraw/zinc/28/12/88/191281288.db2.gz	DOADNPZTVBOYFT-UHFFFAOYSA-N	0	0	319.756	0.738	1	30		DCEFRN
O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1C[C@H]1C(=O)C=CC(=O)[C@@H]13	ZINC000064491816	184298447	/nfs/dbraw/zinc/29/84/47/184298447.db2.gz	HIGHIWUTLZSDIB-HNKZQRQQSA-N	0	0	301.342	0.917	1	30		DCEFRN
CSc1c(C#N)c(N)nc2c(C#N)c(N3CCOCC3)nn21	ZINC000096928784	185392235	/nfs/dbraw/zinc/39/22/35/185392235.db2.gz	DNMWRKBRIYTPDK-UHFFFAOYSA-N	0	0	315.362	0.613	1	30		DCEFRN
NC(N)=NC(=O)c1nc(Cl)c(NCc2ccccn2)nc1N	ZINC000073139363	191283173	/nfs/dbraw/zinc/28/31/73/191283173.db2.gz	VKJRORJILYHOSA-UHFFFAOYSA-N	0	0	320.744	0.133	1	30		DCEFRN
C=CCc1c(=O)[nH]c(=O)n(OCCO)c1Sc1ccccc1	ZINC000098083476	193783374	/nfs/dbraw/zinc/78/33/74/193783374.db2.gz	DUFAJGBBMMIYQI-UHFFFAOYSA-N	0	0	320.370	0.837	1	30		DCEFRN
CCN(C(C)=O)/C(=N\[N+](=O)[O-])N(C[C@@H]1CCOC1)C(C)=O	ZINC000098083803	193783583	/nfs/dbraw/zinc/78/35/83/193783583.db2.gz	AUAVTZQBFCMOHM-UMAGAQSHSA-N	0	0	300.315	0.288	1	30		DCEFRN
CCn1cc[n+](CO[C@H](C)[C@H](C)S(C)(=O)=O)c1C=N[O-]	ZINC000028768832	182538466	/nfs/dbraw/zinc/53/84/66/182538466.db2.gz	FCOVSLSJUDMUAD-MNOVXSKESA-O	0	0	304.392	0.399	1	30		DCEFRN
Cn1cc[n+](CCNS(=O)(=O)c2ccccc2)c1C=N[O-]	ZINC000028768910	182538758	/nfs/dbraw/zinc/53/87/58/182538758.db2.gz	NNAZQQGJCRGFQJ-UHFFFAOYSA-O	0	0	309.371	0.099	1	30		DCEFRN
Cc1cc(=O)n(-c2ccc(OCc3no[n+]([O-])c3C#N)cc2)[nH]1	ZINC000040390756	183060322	/nfs/dbraw/zinc/06/03/22/183060322.db2.gz	XJWMHTPUXKKCCW-UHFFFAOYSA-N	0	0	313.273	0.871	1	30		DCEFRN
O=C1NC(=O)[C@@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	ZINC000040404325	183062206	/nfs/dbraw/zinc/06/22/06/183062206.db2.gz	MYVFKQAHICRDPT-ZDUSSCGKSA-N	0	0	301.283	0.880	1	30		DCEFRN
O=CN1CC[C@]23CC(=O)CC[C@H]2[C@H]1C[C@H]1C(=O)C=CC(=O)[C@H]13	ZINC000064491818	184298861	/nfs/dbraw/zinc/29/88/61/184298861.db2.gz	HIGHIWUTLZSDIB-PMUIAIRXSA-N	0	0	301.342	0.917	1	30		DCEFRN
CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000014693011	560100798	/nfs/dbraw/zinc/10/07/98/560100798.db2.gz	YIFMFXZUYBFVFL-MXGYFAKKSA-N	0	0	324.373	0.554	1	30	endogenous,in-man	DCEFRN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)OC3	ZINC000095540593	185379548	/nfs/dbraw/zinc/37/95/48/185379548.db2.gz	FKJXMYJPOKQPSS-OAHLLOKOSA-N	0	0	306.270	0.788	1	30		DCEFRN
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@@H](O)[C@H](C(=C)C(=O)OC)[C@@H](O)C2	ZINC000038819663	290889050	/nfs/dbraw/zinc/88/90/50/290889050.db2.gz	YTDYKYPXYRZGQN-ZWEPEPIOSA-N	0	0	308.330	0.359	1	30	biogenic,in-vitro	DCEFRN
O=C1c2cc3c(cc2[C@H]2[C@H]4[C@@H](CCN14)[C@@H]1O[C@@H]1[C@H]2O)OCO3	ZINC000001634480	180881800	/nfs/dbraw/zinc/88/18/00/180881800.db2.gz	YYZCFSHBOPGFQJ-SLZLUEGHSA-N	0	0	301.298	0.485	1	30		DCEFRN
CN(C)/C=N/C(=O)c1cnn2c1n[n+]([O-])c1ccc(Cl)cc12	ZINC000026376066	182438369	/nfs/dbraw/zinc/43/83/69/182438369.db2.gz	VBPZHQPSBXLMOU-VIZOYTHASA-N	0	0	318.724	0.899	1	30		DCEFRN
CC1=C(N2CC2)C(=O)C(=C[C@H](C)OC(N)=O)C(N2CC2)C1=O	ZINC000101507923	193814922	/nfs/dbraw/zinc/81/49/22/193814922.db2.gz	VSWOBTLFCZYZMY-QMMMGPOBSA-N	0	0	305.334	0.171	1	30		DCEFRN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(N)=O)C1=N	ZINC000040505564	183085157	/nfs/dbraw/zinc/08/51/57/183085157.db2.gz	VBFCBKLFZATVJQ-SSDOTTSWSA-N	0	0	317.305	0.397	1	30		DCEFRN
COc1cccc(NN=C(C(N)=S)C(=O)N2CCOCC2)c1	ZINC000008488145	395684637	/nfs/dbraw/zinc/68/46/37/395684637.db2.gz	BWVKBZMIZGCHLE-SFQUDFHCSA-N	0	0	322.390	0.608	2	30		DCEFRN
CN1CCN(C(=O)C(=NNc2ccc(F)cc2)C(N)=S)CC1	ZINC000025173156	523866471	/nfs/dbraw/zinc/86/64/71/523866471.db2.gz	YDFMZNUHCKDJKK-PDGQHHTCSA-N	0	0	323.397	0.654	2	30		DCEFRN
CCCCC#Cc1nc2c(ncnc2N)n1[C@@H]1OC[C@@H](O)[C@H]1O	ZINC000082150032	192361534	/nfs/dbraw/zinc/36/15/34/192361534.db2.gz	QXGLHSDSRALMED-DDHOLCJHSA-N	0	0	317.349	0.201	1	30		DCEFRN
Cc1nc2ccc(C#C[C@](C)(O)CO)cc2n1-c1ncnc(N)n1	ZINC000103249624	185440654	/nfs/dbraw/zinc/44/06/54/185440654.db2.gz	XFZMSTKVAOPBGR-INIZCTEOSA-N	0	0	324.344	0.196	1	30	in-vitro	DCEFRN
CC1=C(N(C)C)C(=O)c2nc3n(c2C1=O)CC[C@@H]3OC(N)=O	ZINC000013215426	181837596	/nfs/dbraw/zinc/83/75/96/181837596.db2.gz	RZDXIAMJZGKBKU-ZETCQYMHSA-N	0	0	304.306	0.638	1	30		DCEFRN
COc1ccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)cc1OC	ZINC000040407351	183062126	/nfs/dbraw/zinc/06/21/26/183062126.db2.gz	VNYCJLFMVIASBE-UHFFFAOYSA-N	0	0	303.322	0.816	1	30		DCEFRN
O=C1NC(=O)[C@]2(CSC3=C2C(=O)c2ncccc2C3=O)N1	ZINC000040404328	183062285	/nfs/dbraw/zinc/06/22/85/183062285.db2.gz	MYVFKQAHICRDPT-CYBMUJFWSA-N	0	0	301.283	0.880	1	30		DCEFRN
Cc1ccc2c(c1)/C(=N/NC(=S)NO)C(=O)N2CN(C)C	ZINC000066101716	184389888	/nfs/dbraw/zinc/38/98/88/184389888.db2.gz	LWXCFBKZXXLUFT-KAMYIIQDSA-N	0	0	307.379	0.418	1	30		DCEFRN
COc1c(O)c2c(c(O)c1OC)C(=O)C([C@H](C)O)=C(OC)C2=O	ZINC000059153290	184135554	/nfs/dbraw/zinc/13/55/54/184135554.db2.gz	MLCUICWDVDPTKK-YFKPBYRVSA-N	0	0	324.285	0.775	1	30		DCEFRN
N[C@H](C(=O)NO)C(=O)NCCNc1cccc2ccccc21	ZINC000040585071	183105868	/nfs/dbraw/zinc/10/58/68/183105868.db2.gz	PBPQRHWLVNYKDJ-ZDUSSCGKSA-N	0	0	302.334	0.201	1	30		DCEFRN
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@@](C)(O)OC3	ZINC000095540594	185379157	/nfs/dbraw/zinc/37/91/57/185379157.db2.gz	FKJXMYJPOKQPSS-HNNXBMFYSA-N	0	0	306.270	0.788	1	30		DCEFRN
CC(C)S(=O)(=O)ON1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	ZINC000001620896	180880303	/nfs/dbraw/zinc/88/03/03/180880303.db2.gz	MOVHDWSRFWRKKW-UHFFFAOYSA-N	0	0	314.275	0.861	1	30		DCEFRN
CC(=O)N[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	ZINC000005542591	181255230	/nfs/dbraw/zinc/25/52/30/181255230.db2.gz	HQANBBWXDQEIPR-SECBINFHSA-N	0	0	300.318	0.433	1	30		DCEFRN
CN(C)c1nc(=NN=Cc2ccc([N+](=O)[O-])o2)nc(N(C)C)[nH]1	ZINC000013671779	181875951	/nfs/dbraw/zinc/87/59/51/181875951.db2.gz	PBEBFUUXRFKKES-NTUHNPAUSA-N	0	0	320.313	0.951	1	30		DCEFRN
Cc1c(C)c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c1Cl	ZINC000013763033	181891472	/nfs/dbraw/zinc/89/14/72/181891472.db2.gz	BZVXAUSGCOIQHS-UHFFFAOYSA-N	0	0	303.771	0.774	1	30		DCEFRN
Oc1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1O	ZINC000013878689	526356509	/nfs/dbraw/zinc/35/65/09/526356509.db2.gz	BKMPLPYINULWHA-MHWRWJLKSA-N	0	0	324.406	0.228	1	30		DCEFRN
C=C(C)C1CCC(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588987	571714323	/nfs/dbraw/zinc/71/43/23/571714323.db2.gz	MONAHUOUARCHLM-MUVYHELNSA-N	0	0	316.394	0.185	1	30	endogenous,in-man	DCEFRN
C#CC[C@](C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCCCC	ZINC000169352900	197745572	/nfs/dbraw/zinc/74/55/72/197745572.db2.gz	YKKIDWLYKUNJCX-GOEBONIOSA-N	0	0	312.410	0.182	1	30		DCEFRN
COc1cc(O)c2c(c1)C(=O)C1=C(C[C@@H](O)[C@@](C)(O)C1)C2=O	ZINC000006032045	181306928	/nfs/dbraw/zinc/30/69/28/181306928.db2.gz	AAHQQIFXAQHGBD-WBMJQRKESA-N	0	0	304.298	0.982	1	30		DCEFRN
CCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C1=O	ZINC000095592739	193446423	/nfs/dbraw/zinc/44/64/23/193446423.db2.gz	QZPRVMUFZVPCKI-YIYPIFLZSA-N	0	0	303.399	0.023	1	30		DCEFRN
O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2	ZINC000017322297	182083618	/nfs/dbraw/zinc/08/36/18/182083618.db2.gz	SQWBCPZOMLACLW-RYXAZWJMSA-N	0	0	312.281	0.688	1	30		DCEFRN
COc1ccccc1NN=C(C(N)=S)C(=O)N1CCOCC1	ZINC000008488266	395684681	/nfs/dbraw/zinc/68/46/81/395684681.db2.gz	IWMBEZZGBBRAGR-SFQUDFHCSA-N	0	0	322.390	0.608	2	30		DCEFRN
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1C=C[C@@](C)(O)[C@@H]12	ZINC000034403575	560087102	/nfs/dbraw/zinc/08/71/02/560087102.db2.gz	NIBHTNDTDSUJGV-LXTWKHFZSA-N	0	0	322.357	0.724	1	30	biogenic,in-vitro	DCEFRN
C=C(C)C1CCC(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000137697022	571850693	/nfs/dbraw/zinc/85/06/93/571850693.db2.gz	MONAHUOUARCHLM-SHKKGCHOSA-N	0	0	316.394	0.185	1	30	endogenous,in-man	DCEFRN
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3CC(=O)C[C@@H](C)[C@]23O)C1=O	ZINC000100042930	290889662	/nfs/dbraw/zinc/88/96/62/290889662.db2.gz	KDQNKMYEHUZPDZ-GXXSHLNASA-N	0	0	306.358	0.531	1	30	biogenic,in-vitro	DCEFRN
NC(N)=NC(=O)c1nc(Cl)c(Nc2ccccc2)nc1N	ZINC000040875812	183145014	/nfs/dbraw/zinc/14/50/14/183145014.db2.gz	JDEGAXYHCONIMW-UHFFFAOYSA-N	0	0	305.729	0.869	1	30		DCEFRN
CCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	ZINC000043511593	183369371	/nfs/dbraw/zinc/36/93/71/183369371.db2.gz	MXTIKRRLSKYJTR-ARILJUKYSA-N	0	0	306.399	0.554	1	30		DCEFRN
O=C(N[C@H](CO)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1	ZINC000096910102	185390912	/nfs/dbraw/zinc/39/09/12/185390912.db2.gz	GFKJCYLGQALKSG-MRXNPFEDSA-N	0	0	324.336	0.683	1	30		DCEFRN
CC[C@@H](C)[C@H](NC(=O)CS)C(=O)N[C@H](C(N)=O)C(C)C	ZINC000048999207	190677310	/nfs/dbraw/zinc/67/73/10/190677310.db2.gz	MYUHETNBYZKEGD-MIMYLULJSA-N	0	0	303.428	0.073	1	30		DCEFRN
COC1=C[C@H]2[C@@H]([C@@H]3C=C[C@@]2(OC)C(=O)[C@]32CO2)[C@@]2(CO2)C1=O	ZINC000027843848	182492892	/nfs/dbraw/zinc/49/28/92/182492892.db2.gz	YDSWKUKAKUOCTE-CSZLLHCOSA-N	0	0	304.298	0.024	1	30		DCEFRN
CN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	ZINC000101402449	193813032	/nfs/dbraw/zinc/81/30/32/193813032.db2.gz	RUCDYYAWTLCHKR-NTCAYCPXSA-N	0	0	319.302	0.812	1	30		DCEFRN
C=C1C(=O)O[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)[C@@H](OC(C)=O)[C@H](O)[C@@H]12	ZINC000039176291	290888905	/nfs/dbraw/zinc/88/89/05/290888905.db2.gz	DAUILYLMDJDJNB-WYVHVMBXSA-N	0	0	320.341	0.500	1	30	biogenic,in-vitro	DCEFRN
Cn1nc(N)nc1N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	ZINC000003783420	181046245	/nfs/dbraw/zinc/04/62/45/181046245.db2.gz	WTZIBSZAGAJTPC-NEPJUHHUSA-N	0	0	314.349	0.954	1	30		DCEFRN
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1C(F)(F)F	ZINC000003929324	181058076	/nfs/dbraw/zinc/05/80/76/181058076.db2.gz	URBDIHSNGQFELA-UHFFFAOYSA-N	0	0	309.269	0.523	1	30		DCEFRN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(C)=O)C1=N	ZINC000040504665	183084607	/nfs/dbraw/zinc/08/46/07/183084607.db2.gz	ZVUQVTATUIFMAN-SECBINFHSA-N	0	0	316.317	0.865	1	30		DCEFRN
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000014693019	560100817	/nfs/dbraw/zinc/10/08/17/560100817.db2.gz	IRXDUBNENLKYTC-RUUHWFSBSA-N	0	0	324.373	0.554	1	30	endogenous,in-man	DCEFRN
C=C(C)[C@@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588432	571713353	/nfs/dbraw/zinc/71/33/53/571713353.db2.gz	YUTAFQVKXLDYFG-UKRFAEJPSA-N	0	0	314.378	0.106	1	30	endogenous,in-man	DCEFRN
CC[C@@](C)(C#N)NC(=O)c1cn(C)nc1OS(C)(=O)=O	ZINC000103289412	185444761	/nfs/dbraw/zinc/44/47/61/185444761.db2.gz	HEVWQMBZCBJWRW-NSHDSACASA-N	0	0	300.340	0.181	1	30		DCEFRN
Cc1cc(C(F)(F)F)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	ZINC000013763162	181891651	/nfs/dbraw/zinc/89/16/51/181891651.db2.gz	XYEIQWWYUKARGX-UHFFFAOYSA-N	0	0	323.296	0.831	1	30		DCEFRN
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](CC(=O)N2CCCC2)C(=O)N1	ZINC000064553987	184299816	/nfs/dbraw/zinc/29/98/16/184299816.db2.gz	BCYZQPRFYMOAPN-AVGNSLFASA-N	0	0	318.377	0.018	1	30		DCEFRN
[NH3+][C@@H](CS)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000050027055	571766412	/nfs/dbraw/zinc/76/64/12/571766412.db2.gz	SYELGNBERZZXAG-CMPLNLGQSA-N	0	0	307.375	0.537	1	30	endogenous,in-man	DCEFRN
C=C(C)[C@@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@H]2O)CC1	ZINC000103288678	185444492	/nfs/dbraw/zinc/44/44/92/185444492.db2.gz	YUTAFQVKXLDYFG-GWNLFYIMSA-N	0	0	314.378	0.106	1	30		DCEFRN
COC(=O)c1cccc2c3c(n(O)c21)[C@](O)(C=O)C=CC3=O	ZINC000003989053	181060536	/nfs/dbraw/zinc/06/05/36/181060536.db2.gz	RDPBKZPRYZVBHR-OAHLLOKOSA-N	0	0	301.254	0.804	1	30		DCEFRN
NC(=S)C(=NNc1ccc(F)cc1)C(=O)N1CCOCC1	ZINC000004468938	181111421	/nfs/dbraw/zinc/11/14/21/181111421.db2.gz	BVAISABHXHHXPI-BOPFTXTBSA-N	0	0	310.354	0.739	2	30		DCEFRN
O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1/N=C/c1ccc2c(c1)OCO2	ZINC000017837599	182085955	/nfs/dbraw/zinc/08/59/55/182085955.db2.gz	SQWBCPZOMLACLW-QCXYVZHKSA-N	0	0	312.281	0.688	1	30		DCEFRN
C[C@]12C[C@H](n3cnc4c3nc(N)nc4NC3CC3)C[C@@]1(CO)O2	ZINC000028979252	182548440	/nfs/dbraw/zinc/54/84/40/182548440.db2.gz	RHCKIVHZFYDLOJ-LNHVQRHZSA-N	0	0	316.365	0.838	1	30		DCEFRN
CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000014693016	560100818	/nfs/dbraw/zinc/10/08/18/560100818.db2.gz	YIFMFXZUYBFVFL-NJWJYKKWSA-N	0	0	324.373	0.554	1	30	endogenous,in-man	DCEFRN
COc1cc(/C=C/C(=O)N2CCC[C@H]2C(=O)NO)ccc1O	ZINC000095590948	185382077	/nfs/dbraw/zinc/38/20/77/185382077.db2.gz	DYVCYPBHACPEKA-ZRQQLDRUSA-N	0	0	306.318	0.910	1	30		DCEFRN
COc1ccc(S(=O)(=O)N/N=C/c2ccnc[n+]2[O-])cc1	ZINC000169322026	197740296	/nfs/dbraw/zinc/74/02/96/197740296.db2.gz	NCPGNJHNINKAJK-RIYZIHGNSA-N	0	0	308.319	0.036	1	30		DCEFRN
COc1cccc(-c2nc(NN)n(C)c(=O)c2C#N)c1OC	ZINC000072178451	191071254	/nfs/dbraw/zinc/07/12/54/191071254.db2.gz	RHVZMUNEJVCJKN-UHFFFAOYSA-N	0	0	301.306	0.622	1	30		DCEFRN
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)CS(=O)(=O)[C@@H]12	ZINC000013887611	181908877	/nfs/dbraw/zinc/90/88/77/181908877.db2.gz	OJDXKBJOHNWAJF-CABZTGNLSA-N	0	0	301.364	0.487	1	30		DCEFRN
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@H]3C=C(C)CC[C@]3(C=O)[C@]1(C)[C@@]21CO1	ZINC000027655600	182485908	/nfs/dbraw/zinc/48/59/08/182485908.db2.gz	DJQLPWGJZFWEOK-MEYDAADVSA-N	0	0	322.357	0.761	1	30		DCEFRN
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](OC(C)=O)CC[C@@](C)(O)[C@H]3[C@@H](O)[C@H]12	ZINC000040846566	183140679	/nfs/dbraw/zinc/14/06/79/183140679.db2.gz	NPTBZGXGBKTMNY-AHZUSZHVSA-N	0	0	324.373	0.948	1	30		DCEFRN
COc1ccc(NN=C(C(N)=S)C(=O)N2CCOCC2)cc1	ZINC000008487505	395684665	/nfs/dbraw/zinc/68/46/65/395684665.db2.gz	ZYPXSZIUFYDFKL-SFQUDFHCSA-N	0	0	322.390	0.608	2	30		DCEFRN
C=CCSc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	ZINC000001678414	180887291	/nfs/dbraw/zinc/88/72/91/180887291.db2.gz	RVPKHBQARGEZAM-DJLDLDEBSA-N	0	0	323.378	0.327	1	30		DCEFRN
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)CS(=O)(=O)[C@H]12	ZINC000003934136	181058023	/nfs/dbraw/zinc/05/80/23/181058023.db2.gz	OJDXKBJOHNWAJF-JOYOIKCWSA-N	0	0	301.364	0.487	1	30		DCEFRN
C[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@H](C)CO[C@@H]1[C@H]23	ZINC000195010722	201327265	/nfs/dbraw/zinc/32/72/65/201327265.db2.gz	KAIYBVOEUVKEAO-UEXBWHTRSA-N	0	0	308.309	0.379	1	30		DCEFRN
C/C(=N\NC(N)=S)c1cccc(/C(C)=N\NC(N)=S)n1	ZINC000017063375	182074128	/nfs/dbraw/zinc/07/41/28/182074128.db2.gz	AKMAMTPCEONUFQ-NFKAIRTRSA-N	0	0	309.424	0.196	1	30		DCEFRN
Cc1nc2cnc(N3CCOCC3)nc2n(CCC#N)c1=O	ZINC000004238279	134459165	/nfs/dbraw/zinc/45/91/65/134459165.db2.gz	QUCQHSFJFZKYLN-UHFFFAOYSA-N	0	0	300.322	0.245	1	30		DCEFRN
CN1[C@@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000031500618	560089608	/nfs/dbraw/zinc/08/96/08/560089608.db2.gz	JEJREKXHLFEVHN-IUKBGVIMSA-N	0	0	319.357	0.022	1	30	biogenic,in-vitro	DCEFRN
CCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000095635526	185382928	/nfs/dbraw/zinc/38/29/28/185382928.db2.gz	JDRSMPFHFNXQRB-RBGFHDKUSA-N	0	0	320.426	0.944	1	30	in-vitro	DCEFRN
CNc1nc(NC(C#N)(C2CC2)C2CC2)nc(-n2cncn2)n1	ZINC000096923745	185391767	/nfs/dbraw/zinc/39/17/67/185391767.db2.gz	ARBQKAWKJWDLPT-UHFFFAOYSA-N	0	0	311.353	0.988	1	30		DCEFRN
Cc1nc2ccc(C#CC3(O)COC3)cc2n1-c1ncnc(N)n1	ZINC000103249636	185440772	/nfs/dbraw/zinc/44/07/72/185440772.db2.gz	UMBMEFUZZGMMFD-UHFFFAOYSA-N	0	0	322.328	0.214	1	30		DCEFRN
NC(N)=NC(=O)c1nc(Cl)c(NCc2ccncc2)nc1N	ZINC000073137980	191283246	/nfs/dbraw/zinc/28/32/46/191283246.db2.gz	VRACERXXOWLDMB-UHFFFAOYSA-N	0	0	320.744	0.133	1	30		DCEFRN
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN=C2NC#N)[C@@H]1O	ZINC000003934785	181057927	/nfs/dbraw/zinc/05/79/27/181057927.db2.gz	PNLXRCPBFABVLY-KGLIPLIRSA-N	0	0	311.345	0.874	1	30		DCEFRN
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[C@@H]1S)C(N)=O	ZINC000013798385	181898803	/nfs/dbraw/zinc/89/88/03/181898803.db2.gz	JFWDWFXCGCCNKI-VLEAKVRGSA-N	0	0	313.423	0.066	1	30		DCEFRN
COC(=O)[C@@H](Cc1ccccc1)NC(=O)ON1C(=O)CCC1=O	ZINC000043597990	183375574	/nfs/dbraw/zinc/37/55/74/183375574.db2.gz	QRIRBOCKMAZGGC-LLVKDONJSA-N	0	0	320.301	0.561	1	30		DCEFRN
CC#CCOc1ccc(C[C@]2(C(N)=O)C[C@@H]2C(=O)NO)cc1	ZINC000029135021	581093796	/nfs/dbraw/zinc/09/37/96/581093796.db2.gz	XSYMYTAWKURPCI-CJNGLKHVSA-N	0	0	302.330	0.628	1	30		DCEFRN
CCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O	ZINC000044052667	183393840	/nfs/dbraw/zinc/39/38/40/183393840.db2.gz	RPGDZCXCKFEJQK-SUJAAXHWSA-N	0	0	320.426	0.944	1	30		DCEFRN
C[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@H](C)CO[C@@H]1[C@@H]23	ZINC000053006586	183883504	/nfs/dbraw/zinc/88/35/04/183883504.db2.gz	KAIYBVOEUVKEAO-PYSYBHHASA-N	0	0	308.309	0.379	1	30		DCEFRN
C[NH2+]CC1=C(F)C=C2C(=O)C(C(=O)[O-])=CN3[C@H](C)CO[C@H]1[C@@H]23	ZINC000053006588	183883617	/nfs/dbraw/zinc/88/36/17/183883617.db2.gz	KAIYBVOEUVKEAO-QVCNTJRGSA-N	0	0	308.309	0.379	1	30		DCEFRN
CN(C)c1nc(=NN=Cc2ccc([N+](=O)[O-])o2)nc(N(C)C)[nH]1	ZINC000058568663	184122603	/nfs/dbraw/zinc/12/26/03/184122603.db2.gz	PBEBFUUXRFKKES-QPEQYQDCSA-N	0	0	320.313	0.951	1	30		DCEFRN
C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000015120418	571731933	/nfs/dbraw/zinc/73/19/33/571731933.db2.gz	FLXYFXDZJHWWGW-RCZWDNKTSA-N	0	0	316.394	0.494	1	30	endogenous,in-man	DCEFRN
CC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	ZINC000003923464	181057885	/nfs/dbraw/zinc/05/78/85/181057885.db2.gz	FFUXDQVPXSUWDA-SECBINFHSA-N	0	0	301.302	0.860	1	30		DCEFRN
COc1cc(/C=C/C(=O)N2CCC[C@@H]2C(=O)NO)ccc1O	ZINC000095590947	185382118	/nfs/dbraw/zinc/38/21/18/185382118.db2.gz	DYVCYPBHACPEKA-OKPNEXGHSA-N	0	0	306.318	0.910	1	30		DCEFRN
O=C1c2cncnc2C(=O)C(SCCO)=C1SCCO	ZINC000073218997	191295063	/nfs/dbraw/zinc/29/50/63/191295063.db2.gz	YAEUPWCJQXDGRG-UHFFFAOYSA-N	0	0	312.372	0.518	1	30		DCEFRN
Cn1cc(-c2csc(C(N)=O)n2)c2c1C(=O)C=C(N)C2=O	ZINC000025990858	182427787	/nfs/dbraw/zinc/42/77/87/182427787.db2.gz	VQVRACWMNPUNIC-UHFFFAOYSA-N	0	0	302.315	0.469	1	30		DCEFRN
CC(C)NS(=O)(=O)N1N=C(OS(C)(=O)=O)CC1(C)C	ZINC000027888473	182495641	/nfs/dbraw/zinc/49/56/41/182495641.db2.gz	ZQARNPRQJDTKCF-UHFFFAOYSA-N	0	0	313.401	0.003	1	30		DCEFRN
CCC(=O)N[C@H]1CCn2c1nc1c2C(=O)C(C)=C(N2CC2)C1=O	ZINC000028107580	182508271	/nfs/dbraw/zinc/50/82/71/182508271.db2.gz	YWNJYQMVGLUXHQ-VIFPVBQESA-N	0	0	314.345	0.823	1	30		DCEFRN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CS)C(=O)[O-]	ZINC000050027358	571767410	/nfs/dbraw/zinc/76/74/10/571767410.db2.gz	SMDQRGAERNMJJF-ZYHUDNBSSA-N	0	0	307.375	0.537	1	30	endogenous,in-man	DCEFRN
Cc1nc2ccc(C#C[C@@](C)(O)CO)cc2n1-c1ncnc(N)n1	ZINC000103249628	185440752	/nfs/dbraw/zinc/44/07/52/185440752.db2.gz	XFZMSTKVAOPBGR-MRXNPFEDSA-N	0	0	324.344	0.196	1	30	in-vitro	DCEFRN
NC(N)=NC(=O)c1nc(Cl)c(NCC(F)(F)F)nc1N	ZINC000040394656	183060684	/nfs/dbraw/zinc/06/06/84/183060684.db2.gz	WUHCQMHUPJIDNM-UHFFFAOYSA-N	0	0	311.655	0.100	1	30		DCEFRN
CCOC(=O)C1=CNS(=O)(=O)N[C@@H]1c1ccc(C#N)cc1	ZINC000061958988	184198903	/nfs/dbraw/zinc/19/89/03/184198903.db2.gz	RCYNUTMGKXKMQU-GFCCVEGCSA-N	0	0	307.331	0.484	3	30		DCEFRN
[NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)[O-]	ZINC000050027345	571766944	/nfs/dbraw/zinc/76/69/44/571766944.db2.gz	SMDQRGAERNMJJF-PWSUYJOCSA-N	0	0	307.375	0.537	1	30	endogenous,in-man	DCEFRN
C[C@H]1CC[C@H]2[C@H](COCCO)C(=O)O[C@H]2[C@]2(C)C(=O)C=C[C@@]12O	ZINC000096903627	185390479	/nfs/dbraw/zinc/39/04/79/185390479.db2.gz	KCXBFFVXTUZMML-XAFXHNSISA-N	0	0	324.373	0.459	1	30		DCEFRN
Cc1cc2c(cc1C(=O)N=C(N)N)S(=O)(=O)C[C@@H]2C(C)C	ZINC000013555820	181860910	/nfs/dbraw/zinc/86/09/10/181860910.db2.gz	SEYBCQCNILYQAU-LLVKDONJSA-N	0	0	309.391	0.936	1	30		DCEFRN
CCOc1nc(NC(=O)CN2CCOCC2)cc(N)c1C#N	ZINC000014960117	181978612	/nfs/dbraw/zinc/97/86/12/181978612.db2.gz	XGCPEICJICGVBY-UHFFFAOYSA-N	0	0	305.338	0.205	1	30		DCEFRN
C=C(C)[C@@H]1CC=C(CO[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588430	571713329	/nfs/dbraw/zinc/71/33/29/571713329.db2.gz	YUTAFQVKXLDYFG-GTDBDLECSA-N	0	0	314.378	0.106	1	30	endogenous,in-man	DCEFRN
CCCCCCCCCN1C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C1=O	ZINC000095587985	185381638	/nfs/dbraw/zinc/38/16/38/185381638.db2.gz	QZPRVMUFZVPCKI-ZOBORPQBSA-N	0	0	303.399	0.023	1	30		DCEFRN
NC(=S)N/N=C1\CCNc2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]	ZINC000096908456	185391055	/nfs/dbraw/zinc/39/10/55/185391055.db2.gz	XTTIIOBHBBXUNL-NTUHNPAUSA-N	0	0	310.295	0.856	1	30		DCEFRN
NC(=S)N/N=C1\CCN([N+](=O)[O-])c2ccc([N+](=O)[O-])cc21	ZINC000096908455	185391097	/nfs/dbraw/zinc/39/10/97/185391097.db2.gz	LNSPXTPCTNBACN-XYOKQWHBSA-N	0	0	310.295	0.534	1	30		DCEFRN
Cc1ccc(NN=C(C(N)=S)C(=O)N2CCOCC2)cc1	ZINC000004468979	181111330	/nfs/dbraw/zinc/11/13/30/181111330.db2.gz	AZRNHJLJOGLBLT-ATVHPVEESA-N	0	0	306.391	0.908	2	30		DCEFRN
CCCCCCCCCCO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000073296804	191301480	/nfs/dbraw/zinc/30/14/80/191301480.db2.gz	JDRSMPFHFNXQRB-CWVYHPPDSA-N	0	0	320.426	0.944	1	30		DCEFRN
CNC(=S)N/N=C(C)\C(=N/NC(=S)NC)c1ccccc1	ZINC000005850264	181289831	/nfs/dbraw/zinc/28/98/31/181289831.db2.gz	IIYWMJZKABJHJV-KKYJLSSQSA-N	0	0	322.463	0.954	1	30		DCEFRN
CC(C)=C1CS(=O)(=O)c2cc(C(=O)N=C(N)N)c(C)cc21	ZINC000013555823	181861355	/nfs/dbraw/zinc/86/13/55/181861355.db2.gz	ZMOGSWSESBLQBM-UHFFFAOYSA-N	0	0	307.375	0.989	1	30		DCEFRN
NC(=O)c1nc(C#Cc2ccsc2)n(COCCCO)n1	ZINC000064540083	184299034	/nfs/dbraw/zinc/29/90/34/184299034.db2.gz	ZXBOKYWIJGYSSY-UHFFFAOYSA-N	0	0	306.347	0.195	1	30		DCEFRN
CCOC(=O)C1=NO[C@@]2(C=C(Br)C(=O)[C@@H]3O[C@@H]32)C1	ZINC000066138569	184392278	/nfs/dbraw/zinc/39/22/78/184392278.db2.gz	OZOMYOORCOATGC-QXEWZRGKSA-N	0	0	316.107	0.694	1	30		DCEFRN
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@H]1[C@@H](O)[C@@H](O)[C@]2(C)[C@]12CO2	ZINC000005439033	181242980	/nfs/dbraw/zinc/24/29/80/181242980.db2.gz	IRXDUBNENLKYTC-ZUKRZWFUSA-N	0	0	324.373	0.554	1	30	in-man	DCEFRN
CC(COC(N)=O)=C1C(=O)C(N2CC2)=C(C)C(=O)C1N1CC1	ZINC000100839998	193805737	/nfs/dbraw/zinc/80/57/37/193805737.db2.gz	WBVISFXDAXYLHY-MRVPVSSYSA-N	0	0	305.334	0.029	1	30		DCEFRN
COC1=CC(=O)C2=C(C[C@@]3(C)C(=C2)C(CO)=CC[C@H]3O)C1=O	ZINC000069482473	560078324	/nfs/dbraw/zinc/07/83/24/560078324.db2.gz	MRGIIGDGPRVYJG-WBVHZDCISA-N	0	0	302.326	0.985	1	30	biogenic,in-vitro	DCEFRN
C=CCNc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1	ZINC000003801415	181046317	/nfs/dbraw/zinc/04/63/17/181046317.db2.gz	PFUSUHXAXOXIIN-DJLDLDEBSA-N	0	0	322.394	0.364	1	30		DCEFRN
CS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000026579177	182447330	/nfs/dbraw/zinc/44/73/30/182447330.db2.gz	QAVMBNFNRRNITG-UONOGXRCSA-N	0	0	324.402	0.337	1	30		DCEFRN
CS(=O)(=O)OC[C@@H]1CN(S(C)(=O)=O)c2cc(O)ccc21	ZINC000006006679	181305782	/nfs/dbraw/zinc/30/57/82/181305782.db2.gz	MGSFQEKQIZNGMP-QMMMGPOBSA-N	0	0	321.376	0.232	1	30		DCEFRN
NC(N)=NC(=O)CCCCCCCCCCC(=O)N=C(N)N	ZINC000028956624	182547088	/nfs/dbraw/zinc/54/70/88/182547088.db2.gz	JXIWQGIQJFTSTE-UHFFFAOYSA-N	0	0	312.418	0.487	1	30		DCEFRN
C=C1C2=C(C(=O)C(=C)C(OC)C2=O)N2C[C@H]3[C@H](N3C)[C@]12OC	ZINC000043676584	183379147	/nfs/dbraw/zinc/37/91/47/183379147.db2.gz	CBMFIOOVRYZOBT-DAWNIORJSA-N	0	0	302.330	0.223	1	30		DCEFRN
C=C(C)[C@@H]1CC=C(CO[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000034162382	574414200	/nfs/dbraw/zinc/41/42/00/574414200.db2.gz	YUTAFQVKXLDYFG-IAODNVIUSA-N	0	0	314.378	0.106	1	30	endogenous,in-man	DCEFRN
O=C(N[C@@H](CO)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1	ZINC000096910101	185390875	/nfs/dbraw/zinc/39/08/75/185390875.db2.gz	GFKJCYLGQALKSG-INIZCTEOSA-N	0	0	324.336	0.683	1	30		DCEFRN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@H]3OC(C)=O)C1=O	ZINC000005501306	181250886	/nfs/dbraw/zinc/25/08/86/181250886.db2.gz	BKCMRHQLNZNMFR-SECBINFHSA-N	0	0	317.301	0.680	1	30		DCEFRN
CC(=O)NC1=C(C)C(=O)c2c(nc3n2CC[C@@H]3OC(N)=O)C1=N	ZINC000040505567	183085275	/nfs/dbraw/zinc/08/52/75/183085275.db2.gz	VBFCBKLFZATVJQ-ZETCQYMHSA-N	0	0	317.305	0.397	1	30		DCEFRN
CS(=O)(=O)ON1C(=O)C[C@@H](Cc2cccc(F)c2)C1=O	ZINC000102191440	193866945	/nfs/dbraw/zinc/86/69/45/193866945.db2.gz	UQROVTYRAYSRCQ-SECBINFHSA-N	0	0	301.295	0.635	1	30		DCEFRN
C=C(C)[C@@H]1CC=C(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	ZINC000095914265	560055939	/nfs/dbraw/zinc/05/59/39/560055939.db2.gz	YUTAFQVKXLDYFG-YTQIUSBHSA-N	0	0	314.378	0.106	1	30	biogenic,in-vitro	DCEFRN
C=C(C)C1CCC(CO[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	ZINC000014588988	571714371	/nfs/dbraw/zinc/71/43/71/571714371.db2.gz	MONAHUOUARCHLM-LUGSMLBGSA-N	0	0	316.394	0.185	1	30	endogenous,in-man	DCEFRN